DFT investigations of structural and electronic properties of two-dimensional Y2C and Y2CF2 monolayers
We designed Y2CF2 monolayers by adding fluorine atoms in place of the anionic electrons in Y2C monolayers. The density functional theory (DFT) is used to investigate the structural and electronic properties of two-dimensional Y2C and Y2CF2 monolayers. According to the results of calculations, these...
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Elsevier
2025-03-01
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| Series: | Nano Trends |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666978125000029 |
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| author | Zainab Ali Abed Alhasani Fouad N. Ajeel |
| author_facet | Zainab Ali Abed Alhasani Fouad N. Ajeel |
| author_sort | Zainab Ali Abed Alhasani |
| collection | DOAJ |
| description | We designed Y2CF2 monolayers by adding fluorine atoms in place of the anionic electrons in Y2C monolayers. The density functional theory (DFT) is used to investigate the structural and electronic properties of two-dimensional Y2C and Y2CF2 monolayers. According to the results of calculations, these monolayers are dynamically and thermodynamically stable. The structural and electronic properties of the Y2CF2 monolayer exhibit a semimetallic behavior. To study the potential applications of these new two-dimensional electride material, the adsorption and diffusion properties to atoms Li, Na, and Mg are investigated. Our results indicate that the diffusion barriers of Li, Na, and Mg atoms on the Y₂CF₂ surface are 15.9 eV, 6.8 eV, and 28.6 eV, respectively. Because of their high adsorption energies and low diffusion barriers of metal atoms, Y2C and Y2CF2 monolayers are attractive electride materials for applications of metal-ion batteries. All of the findings contribute to the modification, stabilization, and understanding of two-dimensional electrides, as well as the practical use of their characteristics. |
| format | Article |
| id | doaj-art-aa61bce2daaa4d21a5b401fc3a68c839 |
| institution | Kabale University |
| issn | 2666-9781 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Nano Trends |
| spelling | doaj-art-aa61bce2daaa4d21a5b401fc3a68c8392025-08-20T03:42:39ZengElsevierNano Trends2666-97812025-03-01910007310.1016/j.nwnano.2025.100073DFT investigations of structural and electronic properties of two-dimensional Y2C and Y2CF2 monolayersZainab Ali Abed Alhasani0Fouad N. Ajeel1Directorate of Education, Thi-qar, Ministry of Education, Thi-qar 64001, IraqDepartment of Physics, College of Science, University of Sumer, Rifai 64005, Iraq; Department of Physics, College of Science, University of Sfax, Sfax 30xx, Tunisia; Corresponding author.We designed Y2CF2 monolayers by adding fluorine atoms in place of the anionic electrons in Y2C monolayers. The density functional theory (DFT) is used to investigate the structural and electronic properties of two-dimensional Y2C and Y2CF2 monolayers. According to the results of calculations, these monolayers are dynamically and thermodynamically stable. The structural and electronic properties of the Y2CF2 monolayer exhibit a semimetallic behavior. To study the potential applications of these new two-dimensional electride material, the adsorption and diffusion properties to atoms Li, Na, and Mg are investigated. Our results indicate that the diffusion barriers of Li, Na, and Mg atoms on the Y₂CF₂ surface are 15.9 eV, 6.8 eV, and 28.6 eV, respectively. Because of their high adsorption energies and low diffusion barriers of metal atoms, Y2C and Y2CF2 monolayers are attractive electride materials for applications of metal-ion batteries. All of the findings contribute to the modification, stabilization, and understanding of two-dimensional electrides, as well as the practical use of their characteristics.http://www.sciencedirect.com/science/article/pii/S26669781250000292D materialsMXenesDFTY2C monolayersIon batteries |
| spellingShingle | Zainab Ali Abed Alhasani Fouad N. Ajeel DFT investigations of structural and electronic properties of two-dimensional Y2C and Y2CF2 monolayers Nano Trends 2D materials MXenes DFT Y2C monolayers Ion batteries |
| title | DFT investigations of structural and electronic properties of two-dimensional Y2C and Y2CF2 monolayers |
| title_full | DFT investigations of structural and electronic properties of two-dimensional Y2C and Y2CF2 monolayers |
| title_fullStr | DFT investigations of structural and electronic properties of two-dimensional Y2C and Y2CF2 monolayers |
| title_full_unstemmed | DFT investigations of structural and electronic properties of two-dimensional Y2C and Y2CF2 monolayers |
| title_short | DFT investigations of structural and electronic properties of two-dimensional Y2C and Y2CF2 monolayers |
| title_sort | dft investigations of structural and electronic properties of two dimensional y2c and y2cf2 monolayers |
| topic | 2D materials MXenes DFT Y2C monolayers Ion batteries |
| url | http://www.sciencedirect.com/science/article/pii/S2666978125000029 |
| work_keys_str_mv | AT zainabaliabedalhasani dftinvestigationsofstructuralandelectronicpropertiesoftwodimensionaly2candy2cf2monolayers AT fouadnajeel dftinvestigationsofstructuralandelectronicpropertiesoftwodimensionaly2candy2cf2monolayers |